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A calculation based upon the many-body Green's function method is employed to obtain the outer shell vertical ionization potentials
of the ethane molecule. An extended basis set is employed to represent the approximate optical potential, derived by the functional
derivative approach, as well as the one-electron Green's function. The results obtained confirm a2Eg state for the ion arising from the first ionization process.
Supported by a fellowship of the Scuola Normale Superiore. 相似文献